[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C20H23NO5S — CID 8836838

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)c1C
InChIInChI=1S/C20H23NO5S/c1-5-9-21-14(2)10-18(15(21)3)19(22)12-26-20(23)17-8-6-7-16(11-17)13-27(4,24)25/h5-8,10-11H,1,9,12-13H2,2-4H3
InChIKeyWLDFNORSJNRDIL-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.88
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836838) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836838
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)c1C
InChIInChI=1S/C20H23NO5S/c1-5-9-21-14(2)10-18(15(21)3)19(22)12-26-20(23)17-8-6-7-16(11-17)13-27(4,24)25/h5-8,10-11H,1,9,12-13H2,2-4H3
InChIKeyWLDFNORSJNRDIL-UHFFFAOYSA-N
XLogP2.88
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836937
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 4785231
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596757
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2659545
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2400002
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 5108243
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848288

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836838) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is WLDFNORSJNRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-5-9-21-14(2)10-18(15(21)3)19(22)12-26-20(23)17-8-6-7-16(11-17)13-27(4,24)25/h5-8,10-11H,1,9,12-13H2,2-4H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 389.47 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).